Information card for entry 4077716

Structure parameters

• Formula: C105 H48 Mo O6 P2
• Calculated formula: C105 H48 Mo O6 P2
• SMILES: [Mo]12([P](c3ccccc3[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])(C#[O])(C#[O])[C]13=[C]42c2c5c6c1c1c7c3c3c8c4c4c2c2c9c5c5c6c6c1c1c%10c7c7c3c3c8c8c4c4c2c2c9c9c5c5c6c1c1c6c%10c7c7c3c3c8c4c4c2c2c9c5c1c1c6c7c3c4c21.O1CCCC1.O1CCCC1.O1CCCC1
• Title of publication: Synthesis and Crystal Structures of Two Isomerically Pure Organotransition-Metal [60]Fullerene Derivatives Containing dppb Ligands: mer-M(CO)3(dppb)(η2-C60) (M = Mo, W)
• Authors of publication: Song, Li-Cheng; Liu, Jin-Ting; Hu, Qing-Mei; Weng, Lin-Hong
• Journal of publication: Organometallics
• Year of publication: 2000
• Journal volume: 19
• Journal issue: 9
• Pages of publication: 1643
• a: 15.1176 ± 0.0019 Å
• b: 16.2145 ± 0.0019 Å
• c: 16.543 ± 0.002 Å
• α: 116.141 ± 0.002°
• β: 98.869 ± 0.002°
• γ: 99.836 ± 0.003°
• Cell volume: 3464 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0783
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1321
• Weighted residual factors for all reflections included in the refinement: 0.1476
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No